Toward Accurate Modelling of Enzymatic Reactions: All Electron Quantum Chemical Analysis combined with QM∕MM Calculation of Chorismate Mutase

Mapping Intimacies ◽

10.1063/1.2997321 ◽

2008 ◽

Author(s):

Toyokazu Ishida ◽

Theodore E. Simos ◽

George Maroulis ◽

George Psihoyios ◽

Ch. Tsitouras

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Chorismate Mutase ◽

Enzymatic Reactions ◽

Quantum Chemical Analysis ◽

Electron Quantum

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Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase

The Journal of Chemical Physics ◽

10.1063/1.2977458 ◽

2008 ◽

Vol 129 (12) ◽

pp. 125105 ◽

Cited By ~ 17

Author(s):

Toyokazu Ishida

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Chorismate Mutase ◽

Quantum Mechanical ◽

Mechanical Modeling ◽

Enzymatic Process ◽

Quantum Chemical Analysis ◽

Electron Quantum ◽

Molecular Mechanical Modeling ◽

Protein Environment

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Quantum chemical analysis of reaction paths in chorismate mutase: Conformational effects and electrostatic stabilization

International Journal of Quantum Chemistry ◽

10.1002/qua.21354 ◽

2007 ◽

Vol 107 (12) ◽

pp. 2274-2285 ◽

Cited By ~ 17

Author(s):

Borys Szefczyk ◽

Frederik Claeyssens ◽

Adrian J. Mulholland ◽

W. Andrzej Sokalski

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Chorismate Mutase ◽

Reaction Paths ◽

Quantum Chemical Analysis ◽

Electrostatic Stabilization ◽

Conformational Effects

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Differential Transition-State Stabilization in Enzyme Catalysis: Quantum Chemical Analysis of Interactions in the Chorismate Mutase Reaction and Prediction of the Optimal Catalytic Field

Journal of the American Chemical Society ◽

10.1021/ja049376t ◽

2004 ◽

Vol 126 (49) ◽

pp. 16148-16159 ◽

Cited By ~ 74

Author(s):

Borys Szefczyk ◽

Adrian J. Mulholland ◽

Kara E. Ranaghan ◽

W. Andrzej Sokalski

Keyword(s):

Chemical Analysis ◽

Transition State ◽

Quantum Chemical ◽

Enzyme Catalysis ◽

Chorismate Mutase ◽

Quantum Chemical Analysis ◽

Transition State Stabilization

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QUANTUM CHEMICAL ANALYSIS OF STRUCTURE AND PROPERTIES OF (ALB2)N AND (MGB2)N CLUSTERS

8th International Symposium on Nonequilibrium Processes, Plasma, Combustion, and Atmospheric Phenomena held Том. Volum 1. Kinetics and plasma ◽

10.30826/nepcap2018-1-24 ◽

2018 ◽

Author(s):

B. I. LOUKHOVITSKI ◽

◽

A. S. SHARIPOV ◽

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Structure And Properties ◽

Quantum Chemical Analysis

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Quantum Chemical Analysis of the Unfolding of a Penta-alanyl 310-Helix Initiated by HO•, HO2•and O2–•

The Journal of Physical Chemistry B ◽

10.1021/jp202345p ◽

2011 ◽

Vol 115 (24) ◽

pp. 8014-8023 ◽

Cited By ~ 17

Author(s):

Michael C. Owen ◽

Bela Viskolcz ◽

Imre G. Csizmadia

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Quantum Chemical Analysis ◽

310 Helix

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Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase

International Journal of Quantum Chemistry ◽

10.1002/qua.1335 ◽

2001 ◽

Vol 84 (2) ◽

pp. 302-310 ◽

Cited By ~ 6

Author(s):

J. Grembecka ◽

W. A. Sokalski ◽

P. Kafarski

Keyword(s):

Chemical Analysis ◽

Transition State ◽

Quantum Chemical ◽

Leucine Aminopeptidase ◽

Quantum Chemical Analysis ◽

Transition State Analogs

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A First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins: Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Peroxidase Compound I Model

Journal of the American Chemical Society ◽

10.1021/ja992457i ◽

1999 ◽

Vol 121 (51) ◽

pp. 12154-12160 ◽

Cited By ~ 45

Author(s):

Torgil Vangberg ◽

Abhik Ghosh

Keyword(s):

Chemical Analysis ◽

Potential Energy ◽

First Principles ◽

Quantum Chemical ◽

Potential Energy Surfaces ◽

Molecular Structures ◽

Compound I ◽

Quantum Chemical Analysis ◽

Energy Surfaces

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Structure determination and quantum chemical analysis of chalcone derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.11.048 ◽

2019 ◽

Vol 1179 ◽

pp. 568-575 ◽

Cited By ~ 6

Author(s):

G. Maragatham ◽

S. Selvarani ◽

P. Rajakumar ◽

S. Lakshmi

Keyword(s):

Chemical Analysis ◽

Structure Determination ◽

Quantum Chemical ◽

Quantum Chemical Analysis ◽

Chalcone Derivatives

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Quantum chemical analysis of the deprotonation of sulfonic acid in a hydrocarbon membrane model at low hydration levels

Solid State Ionics ◽

10.1016/j.ssi.2015.03.005 ◽

2015 ◽

Vol 274 ◽

pp. 94-99 ◽

Cited By ~ 6

Author(s):

Hironori Sakai ◽

Takashi Tokumasu

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Sulfonic Acid ◽

Membrane Model ◽

Quantum Chemical Analysis

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A quantum chemical analysis of the intermolecular interactions between the molecules of the typically aprotic, dipolar acetone

Chemical Physics Letters ◽

10.1016/s0009-2614(97)00736-7 ◽

1997 ◽

Vol 275 (1-2) ◽

pp. 35-39 ◽

Cited By ~ 16

Author(s):

László Turi

Keyword(s):

Chemical Analysis ◽

Intermolecular Interactions ◽

Quantum Chemical ◽

Quantum Chemical Analysis

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